N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-N-methyl-2-(4-propan-2-ylphenoxy)propanamide

C21H22BrN3O2S — CID 108764558

IUPACN-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-N-methyl-2-(4-propan-2-ylphenoxy)propanamide
SMILESCC(Oc1ccc(C(C)C)cc1)C(=O)N(C)c1nnc(-c2ccc(Br)cc2)s1
InChIInChI=1S/C21H22BrN3O2S/c1-13(2)15-7-11-18(12-8-15)27-14(3)20(26)25(4)21-24-23-19(28-21)16-5-9-17(22)10-6-16/h5-14H,1-4H3
InChIKeyGVFLIWUZUMCWDK-UHFFFAOYSA-N
MW460.40 g/mol
LogP5.52
Rot. Bonds6

About N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-N-methyl-2-(4-propan-2-ylphenoxy)propanamide

N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-N-methyl-2-(4-propan-2-ylphenoxy)propanamide (PubChem CID 108764558) has the molecular formula C21H22BrN3O2S and a molecular weight of 460.40 g/mol. Its IUPAC name is N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-N-methyl-2-(4-propan-2-ylphenoxy)propanamide.

Molecular Properties

Compound NameN-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-N-methyl-2-(4-propan-2-ylphenoxy)propanamide
PubChem CID108764558
Molecular FormulaC21H22BrN3O2S
Molecular Weight460.40 g/mol
Exact Mass459.06
IUPAC NameN-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-N-methyl-2-(4-propan-2-ylphenoxy)propanamide
SMILESCC(Oc1ccc(C(C)C)cc1)C(=O)N(C)c1nnc(-c2ccc(Br)cc2)s1
InChIInChI=1S/C21H22BrN3O2S/c1-13(2)15-7-11-18(12-8-15)27-14(3)20(26)25(4)21-24-23-19(28-21)16-5-9-17(22)10-6-16/h5-14H,1-4H3
InChIKeyGVFLIWUZUMCWDK-UHFFFAOYSA-N
XLogP5.52
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.40
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-4-methoxy-N-methylbenzamide
CID 108764475
butyl N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-N-methylcarbamate
CID 108742018
N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-N-methylcyclopropanecarboxamide
CID 108741966
N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-N-methylbenzamide
CID 108741998
N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N,2-dimethylpropanamide
CID 1451547
N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-4-(4-ethylphenoxy)-N-methylbutanamide
CID 108764568
N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-(3,5-dimethylphenoxy)-N-methylacetamide
CID 108742063
N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-N-methyl-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 108742038
3-bromo-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-N-methylbenzamide
CID 108764498
methyl 2-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-methylcarbamoyl]benzoate
CID 108742051
2-(4-bromophenyl)-5-propan-2-yl-1,3,4-thiadiazole
CID 82489508
N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2,3,4-trifluoro-N-methylbenzamide
CID 108742002

Frequently Asked Questions

What is the IUPAC name of N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-N-methyl-2-(4-propan-2-ylphenoxy)propanamide?
The IUPAC name of N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-N-methyl-2-(4-propan-2-ylphenoxy)propanamide (CID 108764558) is N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-N-methyl-2-(4-propan-2-ylphenoxy)propanamide.
What is the SMILES notation for N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-N-methyl-2-(4-propan-2-ylphenoxy)propanamide?
The canonical SMILES for N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-N-methyl-2-(4-propan-2-ylphenoxy)propanamide is CC(Oc1ccc(C(C)C)cc1)C(=O)N(C)c1nnc(-c2ccc(Br)cc2)s1.
What is the InChIKey of N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-N-methyl-2-(4-propan-2-ylphenoxy)propanamide?
The InChIKey is GVFLIWUZUMCWDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN3O2S/c1-13(2)15-7-11-18(12-8-15)27-14(3)20(26)25(4)21-24-23-19(28-21)16-5-9-17(22)10-6-16/h5-14H,1-4H3.
What are the key properties of N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-N-methyl-2-(4-propan-2-ylphenoxy)propanamide?
N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-N-methyl-2-(4-propan-2-ylphenoxy)propanamide has a molecular weight of 460.40 g/mol, XLogP of 5.52, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-N-methyl-2-(4-propan-2-ylphenoxy)propanamide is sourced from PubChem (CID 108764558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).